1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate

C20H26N2O9 — CID 58003767

IUPAC1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O9/c1-20(2,3)31-19(25)21-11-15(30-13-8-6-12(7-9-13)22(26)27)14(10-16(23)28-4)17(21)18(24)29-5/h6-9,14-15,17H,10-11H2,1-5H3/t14-,15+,17-/m0/s1
InChIKeySBSUYFXUCMEENX-UXLLHSPISA-N
MW438.43 g/mol
LogP2.31
Rot. Bonds6

About 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate (PubChem CID 58003767) has the molecular formula C20H26N2O9 and a molecular weight of 438.43 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate
PubChem CID58003767
Molecular FormulaC20H26N2O9
Molecular Weight438.43 g/mol
Exact Mass438.16
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C[C@@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O9/c1-20(2,3)31-19(25)21-11-15(30-13-8-6-12(7-9-13)22(26)27)14(10-16(23)28-4)17(21)18(24)29-5/h6-9,14-15,17H,10-11H2,1-5H3/t14-,15+,17-/m0/s1
InChIKeySBSUYFXUCMEENX-UXLLHSPISA-N
XLogP2.31
TPSA134.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,3R,4S)-4-(4-cyanophenoxy)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 68805312
methyl (2S,3R,4S)-1-benzoyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-phenoxypyrrolidine-2-carboxylate
CID 58003730
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
1-O-tert-butyl 3-O-methyl (2S,3S)-2-(5-nitro-2-propan-2-ylsulfanylphenyl)pyrrolidine-1,3-dicarboxylate
CID 59191811
tert-butyl (3aR,6aS)-5-[[(4-nitrophenoxy)carbonylamino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 123461260
tert-butyl (2S)-2-(hydroxymethyl)pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[(4-nitrophenoxy)methyl]pyrrolidine-1-carboxylate
CID 162029608
tert-butyl (2R,5S)-2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652880
tert-butyl 2,5-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylate
CID 122652660
tert-butyl 3-hydroxypyrrolidine-1-carboxylate;tert-butyl 3-(4-nitrophenoxy)pyrrolidine-1-carboxylate
CID 158582888
methyl (1R,2S,5S)-3-[(2S)-3,3-dimethyl-2-[2-(4-nitrophenoxy)-2-oxoethyl]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 158093219
ditert-butyl (2S,3S,4R)-3-ethyl-4-hydroxypyrrolidine-1,2-dicarboxylate
CID 11370479

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate (CID 58003767) is 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate is COC(=O)C[C@@H]1[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)C[C@H]1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate?
The InChIKey is SBSUYFXUCMEENX-UXLLHSPISA-N. The full InChI is InChI=1S/C20H26N2O9/c1-20(2,3)31-19(25)21-11-15(30-13-8-6-12(7-9-13)22(26)27)14(10-16(23)28-4)17(21)18(24)29-5/h6-9,14-15,17H,10-11H2,1-5H3/t14-,15+,17-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate has a molecular weight of 438.43 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-(2-methoxy-2-oxoethyl)-4-(4-nitrophenoxy)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58003767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).